2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile

C16H12ClN3 — CID 43781788

IUPAC2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Cl)c(C#N)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H12ClN3/c1-11(13-4-2-3-12(7-13)9-18)20-15-5-6-16(17)14(8-15)10-19/h2-8,11,20H,1H3
InChIKeyVXYSNQVTGNSALO-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.26
Rot. Bonds3

About 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile

2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile (PubChem CID 43781788) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
PubChem CID43781788
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Cl)c(C#N)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H12ClN3/c1-11(13-4-2-3-12(7-13)9-18)20-15-5-6-16(17)14(8-15)10-19/h2-8,11,20H,1H3
InChIKeyVXYSNQVTGNSALO-UHFFFAOYSA-N
XLogP4.26
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 43686946
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016
2-chloro-5-[1-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 43686857
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
2-chloro-5-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 102868440
3-chloro-6-[1-(3-cyanophenyl)ethylamino]pyridine-2-carbonitrile
CID 133333173
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
CID 83060054
3-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43782624
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile (CID 43781788) is 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile is CC(Nc1ccc(Cl)c(C#N)c1)c1cccc(C#N)c1.
What is the InChIKey of 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile?
The InChIKey is VXYSNQVTGNSALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-11(13-4-2-3-12(7-13)9-18)20-15-5-6-16(17)14(8-15)10-19/h2-8,11,20H,1H3.
What are the key properties of 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile?
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile has a molecular weight of 281.75 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43781788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).